Molecule ID: mol7018
SMILES: Nc1nc(O)cc(Cl)n1
InChI: InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | IUPAC digitized pKa | 1 » 0 |
| 0.50 | AttenGpKa training set | 1 » 0 |
| 8.06 | IUPAC digitized pKa | 0 » -1 |
| 8.06 | OCHEM | 0 » -1 |